tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C24H26F4N6O2 — CID 164537262

About tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 164537262) has the molecular formula C24H26F4N6O2 and a molecular weight of 506.50 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 164537262
• Molecular Formula: C24H26F4N6O2
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.21
• IUPAC Name: tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4cc(C5(C(F)(F)F)CC5)cnn34)n2)[C@@H](F)C1
• InChI: InChI=1S/C24H26F4N6O2/c1-22(2,3)36-21(35)33-12-15(25)17(13-33)32-19-6-4-5-16(31-19)18-11-29-20-9-14(10-30-34(18)20)23(7-8-23)24(26,27)28/h4-6,9-11,15,17H,7-8,12-13H2,1-3H3,(H,31,32)/t15-,17-/m0/s1
• InChIKey: ADBKCGFMHQZJAY-RDJZCZTQSA-N
• XLogP: 4.75
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 164537262) is tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4cc(C5(C(F)(F)F)CC5)cnn34)n2)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is ADBKCGFMHQZJAY-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H26F4N6O2/c1-22(2,3)36-21(35)33-12-15(25)17(13-33)32-19-6-4-5-16(31-19)18-11-29-20-9-14(10-30-34(18)20)23(7-8-23)24(26,27)28/h4-6,9-11,15,17H,7-8,12-13H2,1-3H3,(H,31,32)/t15-,17-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 506.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164537262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).